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CAS Number: 55546-11-7
SMILES : O(CCC(O1)C)C1C=C(C)C
CHEM : 1,3-Dioxane, 4-methyl-2-(2-methyl-1-propenyl)-
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.38 (Adapted Stein & Brown method)
Melting Pt (deg C): -20.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.508 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 67.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 723.8
log Kow used: 2.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6836.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-004 atm-m3/mole (1.28E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.443E-004 atm-m3/mole (1.462E+001 Pa-m3/mole)
VP: 0.508 mm Hg (source: MPBPVP)
WS: 724 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.33 (KowWin est)
Log Kaw used: -2.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.615
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0215
Biowin2 (Non-Linear Model) : 0.0023
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8366 (weeks )
Biowin4 (Primary Survey Model) : 3.6029 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3221
Biowin6 (MITI Non-Linear Model): 0.1304
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1518
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 62.3 Pa (0.467 mm Hg)
Log Koa (Koawin est ): 4.615
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.82E-008
Octanol/air (Koa) model: 1.01E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.74E-006
Mackay model : 3.85E-006
Octanol/air (Koa) model: 8.09E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.0242 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.069 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.8E-006 (Junge-Pankow, Mackay avg)
8.09E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 36.12 L/kg (MCI method)
Log Koc: 1.558 (MCI method)
Koc : 107.8 L/kg (Kow method)
Log Koc: 2.033 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.207 (BCF = 16.09 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2151 days (HL = 0.6094 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.328 (BCF = 21.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.328 (BAF = 21.29)
log Kow used: 2.33 (estimated)
Volatilization from Water:
Henry LC: 0.000127 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.038 hours
Half-Life from Model Lake : 181.6 hours (7.566 days)
Removal In Wastewater Treatment:
Total removal: 8.54 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.48 percent
Total to Air: 5.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.121 0.492 1000
Water 33.1 360 1000
Soil 66.7 720 1000
Sediment 0.11 3.24e+003 0
Persistence Time: 301 hr